1-Cl-n-Butane ~re MP2/Pople
MP2/6-311+G(d,p) angles
0 1
C
C,1,B1
H,1,B2,2,A1
H,1,B3,2,A2,3,D1,0
C,2,B4,1,A3,3,D2,0
H,2,B5,1,A4,5,D3,0
H,2,B6,1,A5,5,D4,0
C,5,B7,2,A6,1,D5,0
H,5,B8,2,A7,1,D6,0
H,5,B9,2,A8,1,D7,0
H,8,B10,5,A9,2,D8,0
H,8,B11,5,A10,2,D9,0
H,8,B12,5,A11,2,D10,0
Cl,1,B13,2,A12,5,D11,0
Variables:
B1=1.5111
B2=1.089
B3=1.089
B4=1.5214
B5=1.093
B6=1.093
B7=1.5209
B8=1.094
B9=1.094
B10=1.090
B11=1.091
B12=1.091
B13=1.7863
A1=110.9422564
A2=110.9422564
A3=111.71787627
A4=109.21322689
A5=109.21322689
A6=112.09333896
A7=109.35361323
A8=109.35361323
A9=111.31085252
A10=110.70298435
A11=110.70298435
A12=111.35133129
D1=121.40999835
D2=-60.70499917
D3=121.59825328
D4=-121.59825328
D5=180.
D6=-58.2847072
D7=58.2847072
D8=180.
D9=-59.80740127
D10=59.80740127
D11=180.
1,2,3,4,5,6,7,8,9,10,11,12,13,14
TZV
****
Cl
D 1 1.00
3.00000000 1.00000000
D 1 1.00
0.750000000 1.00000000
D 1 1.00
0.187500000 1.00000000
F 1 1.00
0.700000000 1.00000000
****
C
D 1 1.00
2.50400000 1.00000000
D 1 1.00
0.626000000 1.00000000
D 1 1.00
0.156500000 1.00000000
F 1 1.00
0.800000000 1.00000000
****
H
P 1 1.00
1.500000000 1.00000000
P 1 1.00
0.375000000 1.00000000
****
1-Cl-n-Butane ~re MP2/Pople
MP2/6-311+G(2d,p) angles
0 1
C
C,1,B1
H,1,B2,2,A1
H,1,B3,2,A2,3,D1,0
C,2,B4,1,A3,3,D2,0
H,2,B5,1,A4,5,D3,0
H,2,B6,1,A5,5,D4,0
C,5,B7,2,A6,1,D5,0
H,5,B8,2,A7,1,D6,0
H,5,B9,2,A8,1,D7,0
H,8,B10,5,A9,2,D8,0
H,8,B11,5,A10,2,D9,0
H,8,B12,5,A11,2,D10,0
Cl,1,B13,2,A12,5,D11,0
Variables:
B1=1.5111
B2=1.089
B3=1.089
B4=1.5214
B5=1.093
B6=1.093
B7=1.5209
B8=1.094
B9=1.094
B10=1.090
B11=1.091
B12=1.091
B13=1.7863
A1=111.43425578
A2=111.43425578
A3=111.17109996
A4=109.35523122
A5=109.35523122
A6=111.98391914
A7=109.38929218
A8=109.38929218
A9=111.42662523
A10=110.76665618
A11=110.76665618
A12=111.66667668
D1=121.98315975
D2=-60.99157987
D3=121.57540721
D4=-121.57540721
D5=180.
D6=-58.18678509
D7=58.18678509
D8=180.
D9=-59.79013769
D10=59.79013769
D11=180.
1,2,3,4,5,6,7,8,9,10,11,12,13,14
TZV
****
Cl
D 1 1.00
3.00000000 1.00000000
D 1 1.00
0.750000000 1.00000000
D 1 1.00
0.187500000 1.00000000
F 1 1.00
0.700000000 1.00000000
****
C
D 1 1.00
2.50400000 1.00000000
D 1 1.00
0.626000000 1.00000000
D 1 1.00
0.156500000 1.00000000
F 1 1.00
0.800000000 1.00000000
****
H
P 1 1.00
1.500000000 1.00000000
P 1 1.00
0.375000000 1.00000000
****